methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate

C9H10ClFN2O2 — CID 139503403

IUPACmethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1nc(Cl)ncc1F
InChIInChI=1S/C9H10ClFN2O2/c1-9(2,7(14)15-3)6-5(11)4-12-8(10)13-6/h4H,1-3H3
InChIKeyBYWWRWGBYALROI-UHFFFAOYSA-N
MW232.64 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate

methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate (PubChem CID 139503403) has the molecular formula C9H10ClFN2O2 and a molecular weight of 232.64 g/mol. Its IUPAC name is methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate
PubChem CID139503403
Molecular FormulaC9H10ClFN2O2
Molecular Weight232.64 g/mol
Exact Mass232.04
IUPAC Namemethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1nc(Cl)ncc1F
InChIInChI=1S/C9H10ClFN2O2/c1-9(2,7(14)15-3)6-5(11)4-12-8(10)13-6/h4H,1-3H3
InChIKeyBYWWRWGBYALROI-UHFFFAOYSA-N
XLogP1.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.64
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate (CID 139503403) is methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate is COC(=O)C(C)(C)c1nc(Cl)ncc1F.
What is the InChIKey of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate?
The InChIKey is BYWWRWGBYALROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O2/c1-9(2,7(14)15-3)6-5(11)4-12-8(10)13-6/h4H,1-3H3.
What are the key properties of methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate?
methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate has a molecular weight of 232.64 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanoate is sourced from PubChem (CID 139503403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).